GENERAL INFO

Title: 000019401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -364.627774274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0009 2.5461 -0.2040 2.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9134 -53.5413 -45.8385 -2.6421 -2.0809 0.5448

JOB |

Energies

Energy Value Units
SCF Done: -364.627769482 Eh
Zero-point correction 0.159553 Eh
Thermal correction to Energy 0.168768 Eh
Thermal correction to Enthalpy 0.169712 Eh
Thermal correction to Gibbs Free Energy 0.124887 Eh
Sum of electronic and zero-point Energies -364.468217 Eh
Sum of electronic and thermal Energies -364.459002 Eh
Sum of electronic and thermal Enthalpies -364.458057 Eh
Sum of electronic and thermal Free Energies -364.502883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 -2.5760 0.1805 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6981 -53.6060 -45.9571 -2.0458 2.3858 0.7161

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